(3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione

C15H20O4 — CID 10706730

IUPAC(3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione
SMILESCC(=O)CCC1=C(C)C[C@H]2OC(=O)[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)7-13(17)11(8)5-4-9(2)16/h10,12,14H,4-7H2,1-3H3/t10-,12-,14-/m1/s1
InChIKeyUUKUKOWRPZPCIE-MPKXVKKWSA-N
MW264.32 g/mol
LogP2.21
Rot. Bonds3

About (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione

(3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione (PubChem CID 10706730) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione.

Molecular Properties

Compound Name(3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione
PubChem CID10706730
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione
SMILESCC(=O)CCC1=C(C)C[C@H]2OC(=O)[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)7-13(17)11(8)5-4-9(2)16/h10,12,14H,4-7H2,1-3H3/t10-,12-,14-/m1/s1
InChIKeyUUKUKOWRPZPCIE-MPKXVKKWSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

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Matricarin
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3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
Cichoralexin
CID 5315718
3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
CID 627631
(1S,3aR,8S,8aS,9aR)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione
CID 46886754
(1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione
CID 46886772
(3R,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 102292141
(3S,3aR,9aS)-3,3a,9,9a-Tetrahydro-3,5,8-trimethylazuleno(6,5-b)furan-2,7-dione
CID 11896611
11Alpha,13-Dihydrotomentosin
CID 14282663
Yonarolide
CID 15227437
(3S,3aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 16760094

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione?
The IUPAC name of (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione (CID 10706730) is (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione.
What is the SMILES notation for (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione?
The canonical SMILES for (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione is CC(=O)CCC1=C(C)C[C@H]2OC(=O)[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione?
The InChIKey is UUKUKOWRPZPCIE-MPKXVKKWSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)7-13(17)11(8)5-4-9(2)16/h10,12,14H,4-7H2,1-3H3/t10-,12-,14-/m1/s1.
What are the key properties of (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione?
(3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione has a molecular weight of 264.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3a,4,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,5-dione is sourced from PubChem (CID 10706730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).